GENERAL INFO

Title: 000283619
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178203
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H32N2O2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -925.746721599 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 3.6695 0.0003 3.6695

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.4661 -139.6231 -128.3480 0.0000 4.4028 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -925.746720663 Eh
Zero-point correction 0.467672 Eh
Thermal correction to Energy 0.493622 Eh
Thermal correction to Enthalpy 0.494566 Eh
Thermal correction to Gibbs Free Energy 0.406206 Eh
Sum of electronic and zero-point Energies -925.279049 Eh
Sum of electronic and thermal Energies -925.253099 Eh
Sum of electronic and thermal Enthalpies -925.252155 Eh
Sum of electronic and thermal Free Energies -925.340514 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -3.6695 0.0000 3.6695

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.4390 -140.3447 -128.3751 0.0001 -4.4886 0.0002

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